CID 11317883

Ryanodine

Structural Information

Molecular Formula
C25H35NO9
SMILES
C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
InChI
InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1
InChIKey
JJSYXNQGLHBRRK-SFEDZAPPSA-N
Compound name
[(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

7340
References

20307
Patents

493.23117 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.23845 201.6
[M+Na]+ 516.22039 209.4
[M-H]- 492.22389 199.5
[M+NH4]+ 511.26499 227.7
[M+K]+ 532.19433 204.9
[M+H-H2O]+ 476.22843 201.4
[M+HCOO]- 538.22937 197.5
[M+CH3COO]- 552.24502 207.4
[M+Na-2H]- 514.20584 225.5
[M]+ 493.23062 225.2
[M]- 493.23172 225.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.